Ensemble-Based Virtual Screening Led to the Discovery of Novel Lead Molecules as Potential NMBAs.

Yi Zhang, Gonghui Ge, Xiangyang Xu, Jinhui Wu

Abstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

4 authors.

Yi ZhangSchool of Medicine, Nanjing University, Nanjing 210093, China.ORCID 0009-0007-3440-1653

Gonghui GeSchool of Pharmacy, China Medical University, Shenyang 110122, China.

Xiangyang XuJiangsu Key Laboratory of Central Nervous System Drug Research and Development, Jiangsu Nhwa Pharmaceutical Co., Ltd., Xuzhou 221116, China.

Jinhui WuSchool of Medicine, Nanjing University, Nanjing 210093, China.

Funding

Jiangsu Funding Program for Excellent Postdoctoral Talent 2023ZB462

6 · The paper itself

Abstract

Neuromuscular blocking agents (NMBAs) are routinely used during anesthesia to relax skeletal muscle. Nicotinic acetylcholine receptors (nAChRs) are ligand-gated ion channels; NMBAs can induce muscle paralysis by preventing the neurotransmitter acetylcholine (ACh) from binding to nAChRs situated on the postsynaptic membranes. Despite widespread efforts, it is still a great challenge to find new NMBAs since the introduction of cisatracurium in 1995. In this work, an effective ensemble-based virtual screening method, including molecular property filters, 3D pharmacophore model, and molecular docking, was applied to discover potential NMBAs from the ZINC15 database. The results showed that screened hit compounds had better docking scores than the reference compound

Indexed as

Molecular Docking SimulationMolecular Dynamics SimulationNeuromuscular Blocking AgentsReceptors, NicotinicBinding SitesDrug DiscoveryHumansLigandsProtein BindingLigandsNeuromuscular Blocking AgentsReceptors, Nicotinicmolecular dockingmolecular dynamicsNMBAspharmacophore modelvirtual screening

Identifiers

PMID38731447

DOI10.3390/molecules29091955

PMCPMC11085220

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.